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BioLiP Library

PDB CCD ID: 6QM
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N2 O3 S
InChI: InChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3
InChIKey: DUXCVYIPXRRATG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3
OpenEye OEToolkits 1.7.2CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC
CACTVS 3.370CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O
Name:4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL
ChEMBL: CHEMBL514748
ZINC: ZINC000040392303
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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